N-({2-[2-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 372983
• Molecular Formular: C25H26N4O5
• Molecular Mass: 462.49774
• Monoisotopic Mass: 462.19031995
• SMILES: c1(C(=O)Nc2c(c3nc(c(o3)C)CNC(=O)c3noc(c3)CCC)cccc2)c(oc(c1)C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C25H26N4O5/c1-5-8-17-12-21(29-34-17)24(31)26-13-22-16(4)33-25(28-22)18-9-6-7-10-20(18)27-23(30)19-11-14(2)32-15(19)3/h6-7,9-12H,5,8,13H2,1-4H3,(H,26,31)(H,27,30)
• InChIKey: CJBJAOXOVNBXJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[2-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-({2-[2-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(2-{2-[(2,5-dimethyl-3-furoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.690655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5680277
• LogD (pH = 7.4): 3.5680106
• Log P: 3.5680313
• Molar Refractivity: 138.7752 cm^3
• Polarizability: 47.1193 Å^3
• Polar Surface Area: 123.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.42
• LOG S: -7.23
• Polar Surface Area: 123.4 Å^2
• Rotatable Bonds: 6